* Info: Detected 2 Lprof instances in o404: processes-per-node/ppn set accordingly.
If this is incorrect, rerun with an explicit value for this setting
* Info: Selecting the 'perf-high-ppn' engine for node o404
* Info: Process launched (host o404, process 358719)
* Info: Process launched (host o404, process 358718)Fri Apr 26 22:45:15 2024: Starting Initialization
Mini-Application Name : CoMD-openmp-mpi
Mini-Application Version : 1.1
Platform:
hostname: o404
kernel name: 'Linux'
kernel release: '4.18.0-477.27.1.el8_8.x86_64'
processor: 'x86_64'
Build:
CC: '/opt/intel/oneapi/mpi/2021.12/bin/mpiicc'
compiler version: 'unknown'
CFLAGS: '-O3 -march=native -fno-alias -qopt-report=3 -DDO_MPI -O3 -xSAPPHIRERAPIDS -flto -g -fno-omit-frame-pointer -fcf-protection=none -no-pie -cc=icx -fiopenmp'
LDFLAGS: ' '
using MPI: true
Threading: OpenMP (56 threads)
Double Precision: true
Run Date/Time: 2024-04-26, 22:45:15
Command Line Parameters:
doeam: 0
potDir: pots
potName: Cu_u6.eam
potType: funcfl
nx: 100
ny: 100
nz: 100
xproc: 2
yproc: 1
zproc: 1
Lattice constant: -1 Angstroms
nSteps: 100
printRate: 10
Time step: 1 fs
Initial Temperature: 600 K
Initial Delta: 0 Angstroms
Simulation data:
Total atoms : 4000000
Min global bounds : [ 0.0000000000, 0.0000000000, 0.0000000000 ]
Max global bounds : [ 361.5000000000, 361.5000000000, 361.5000000000 ]
Decomposition data:
Processors : 2, 1, 1
Local boxes : 31, 62, 62 = 119164
Box size : [ 5.8306451613, 5.8306451613, 5.8306451613 ]
Box factor : [ 1.0074548875, 1.0074548875, 1.0074548875 ]
Max Link Cell Occupancy: 32 of 64
Potential data:
Potential type : Lennard-Jones
Species name : Cu
Atomic number : 29
Mass : 63.55 amu
Lattice Type : FCC
Lattice spacing : 3.615 Angstroms
Cutoff : 5.7875 Angstroms
Epsilon : 0.167 eV
Sigma : 2.315 Angstroms
Initial energy : -1.166063303464, atom count : 4000000
Fri Apr 26 22:45:16 2024: Initialization Finished
Fri Apr 26 22:45:16 2024: Starting simulation
# Performance
# Loop Time(fs) Total Energy Potential Energy Kinetic Energy Temperature (us/atom) # Atoms
0 0.00 -1.166063303464 -1.243619295064 0.077555991600 600.0000 0.0000 4000000
10 10.00 -1.166059650500 -1.233157709949 0.067098059449 519.0938 0.1033 4000000
20 20.00 -1.166048438416 -1.208183014318 0.042134575902 325.9677 0.1056 4000000
30 30.00 -1.166037590737 -1.186586197151 0.020548606414 158.9711 0.1045 4000000
40 40.00 -1.166042093134 -1.183625399859 0.017583306724 136.0305 0.1040 4000000
50 50.00 -1.166051684893 -1.193713710258 0.027662025365 214.0030 0.1036 4000000
60 60.00 -1.166054646931 -1.202662201513 0.036607554582 283.2087 0.1036 4000000
70 70.00 -1.166052143011 -1.204911990844 0.038859847833 300.6332 0.1037 4000000
80 80.00 -1.166048803912 -1.203635015020 0.037586211108 290.7799 0.1037 4000000
90 90.00 -1.166048006780 -1.203820491599 0.037772484818 292.2210 0.1036 4000000
100 100.00 -1.166049793504 -1.206862845060 0.040813051556 315.7439 0.1039 4000000
Fri Apr 26 22:45:37 2024: Ending simulation
Simulation Validation:
Initial energy : -1.166063303464
Final energy : -1.166049793504
eFinal/eInitial : 0.999988
Final atom count : 4000000, no atoms lost
Timings for Rank 0
Timer # Calls Avg/Call (s) Total (s) % Loop
___________________________________________________________________
total 1 21.3808 21.3808 102.84
loop 1 20.7897 20.7897 100.00
timestep 10 2.0789 20.7891 100.00
position 100 0.0056 0.5647 2.72
velocity 200 0.0050 1.0000 4.81
redistribute 101 0.0891 8.9983 43.28
atomHalo 101 0.0519 5.2434 25.22
force 101 0.0989 9.9841 48.02
commHalo 303 0.0123 3.7248 17.92
commReduce 39 0.0101 0.3938 1.89
Timing Statistics Across 2 Ranks:
Timer Rank: Min(s) Rank: Max(s) Avg(s) Stdev(s)
_____________________________________________________________________________
total 0: 21.3808 1: 21.3816 21.3812 0.0004
loop 0: 20.7897 1: 20.7897 20.7897 0.0000
timestep 0: 20.7891 1: 20.7894 20.7893 0.0001
position 0: 0.5647 1: 0.5648 0.5647 0.0001
velocity 0: 1.0000 1: 1.0343 1.0172 0.0171
redistribute 1: 5.8423 0: 8.9983 7.4203 1.5780
atomHalo 1: 2.1137 0: 5.2434 3.6785 1.5649
force 0: 9.9841 1: 13.4957 11.7399 1.7558
commHalo 1: 0.6279 0: 3.7248 2.1763 1.5485
commReduce 1: 0.0020 0: 0.3938 0.1979 0.1959
---------------------------------------------------
Average atom update rate: 0.10 us/atom/task
---------------------------------------------------
---------------------------------------------------
Average all atom update rate: 0.05 us/atom
---------------------------------------------------
---------------------------------------------------
Average atom rate: 19.24 atoms/us
---------------------------------------------------
Fri Apr 26 22:45:37 2024: CoMD Ending
* Info: Process finished (host o404, process 358719)
* Info: Process finished (host o404, process 358718)
Your experiment path is /scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0
To display your profiling results:
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# LEVEL | REPORT | COMMAND #
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# Functions | Cluster-wide | maqao lprof -df xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
# Functions | Per-node | maqao lprof -df -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
# Functions | Per-process | maqao lprof -df -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
# Functions | Per-thread | maqao lprof -df -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
# Loops | Cluster-wide | maqao lprof -dl xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
# Loops | Per-node | maqao lprof -dl -dn xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
# Loops | Per-process | maqao lprof -dl -dp xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
# Loops | Per-thread | maqao lprof -dl -dt xp=/scratch_na/users/xoserete/qaas_runs/171-416-1926/intel/CoMD/run/oneview_runs/compilers/icx_9/oneview_results_1714164311/tools/lprof_npsu_run_0 #
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